REMARK Name = BDB039604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.528 -0.878 0.623 0.00 0.00 -0.324 N ATOM 2 C LIG 1 0.655 0.279 0.894 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.816 -0.071 0.567 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.370 -1.198 1.357 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -0.301 -2.135 1.765 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.928 -2.208 0.828 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 5.636 -0.415 0.055 0.00 0.00 +0.129 A ATOM 8 N LIG 1 4.959 0.627 0.593 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 3.628 0.442 0.767 0.00 0.00 +0.235 A ATOM 10 F LIG 1 2.988 1.482 1.330 0.00 0.00 -0.182 F ATOM 11 C LIG 1 2.898 -0.724 0.444 0.00 0.00 +0.085 A ATOM 12 C LIG 1 3.669 -1.755 -0.115 0.00 0.00 +0.030 A ATOM 13 C LIG 1 5.043 -1.611 -0.313 0.00 0.00 +0.035 A BRANCH 7 16 ATOM 14 N LIG 1 7.579 1.006 0.279 0.00 0.00 -0.310 N ATOM 15 H LIG 1 6.882 1.663 0.622 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 7.108 -0.218 -0.144 0.00 0.00 +0.262 C ATOM 17 O LIG 1 7.806 -1.090 -0.649 0.00 0.00 -0.269 OA BRANCH 14 19 ATOM 18 C LIG 1 9.173 2.014 -1.286 0.00 0.00 +0.024 C ATOM 19 C LIG 1 8.948 1.428 0.096 0.00 0.00 +0.101 C ENDBRANCH 14 19 ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 20 ATOM 20 C LIG 1 -2.442 -1.891 0.623 0.00 0.00 +0.122 C BRANCH 20 21 ATOM 21 C LIG 1 -3.666 -1.030 0.406 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -4.177 -0.834 -0.880 0.00 0.00 +0.152 A ATOM 23 F LIG 1 -3.569 -1.401 -1.935 0.00 0.00 -0.203 F ATOM 24 C LIG 1 -5.314 -0.053 -1.091 0.00 0.00 +0.086 A ATOM 25 N LIG 1 -5.801 0.127 -2.411 0.00 0.00 -0.317 N ATOM 26 H LIG 1 -5.319 -0.312 -3.185 0.00 0.00 +0.169 HD ATOM 27 C LIG 1 -6.920 0.884 -2.723 0.00 0.00 +0.292 A ATOM 28 C LIG 1 -7.549 1.476 -1.569 0.00 0.00 +0.199 A ATOM 29 C LIG 1 -7.140 1.350 -0.257 0.00 0.00 +0.035 A ATOM 30 C LIG 1 -8.053 2.097 0.519 0.00 0.00 +0.050 A ATOM 31 C LIG 1 -8.959 2.630 -0.375 0.00 0.00 +0.196 A ATOM 32 O LIG 1 -8.660 2.256 -1.650 0.00 0.00 -0.457 OA ATOM 33 O LIG 1 -7.291 1.001 -3.888 0.00 0.00 -0.264 OA ATOM 34 C LIG 1 -5.965 0.547 0.008 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -5.468 0.353 1.298 0.00 0.00 +0.011 A ATOM 36 C LIG 1 -4.328 -0.433 1.493 0.00 0.00 +0.008 A ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 5